3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

C33H29FN4O6 — CID 53374814

About 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 53374814) has the molecular formula C33H29FN4O6 and a molecular weight of 596.62 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• PubChem CID: 53374814
• Molecular Formula: C33H29FN4O6
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.21
• IUPAC Name: 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)C(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1
• InChI: InChI=1S/C33H29FN4O6/c1-18(2)30(39)35-23-11-9-22(10-12-23)32-37-29(38-44-32)24-13-6-20(16-25(24)34)17-26(33(41)42)36-31(40)28-15-14-27(43-28)21-7-4-19(3)5-8-21/h4-16,18,26H,17H2,1-3H3,(H,35,39)(H,36,40)(H,41,42)
• InChIKey: PYQXPDFUATXLPC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 53374814) is 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)C(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1.

What is the InChIKey of 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The InChIKey is PYQXPDFUATXLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O6/c1-18(2)30(39)35-23-11-9-22(10-12-23)32-37-29(38-44-32)24-13-6-20(16-25(24)34)17-26(33(41)42)36-31(40)28-15-14-27(43-28)21-7-4-19(3)5-8-21/h4-16,18,26H,17H2,1-3H3,(H,35,39)(H,36,40)(H,41,42).

What are the key properties of 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 596.62 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[5-[4-(2-methylpropanoylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53374814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).